[(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C45H53NO7SSi2 — CID 134877647

IUPAC[(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC(C)(C)[Si](O/N=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1O[C@@H](c2ccccc2)O[C@@H]1COS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H53NO7SSi2/c1-44(2,3)55(36-25-15-9-16-26-36,37-27-17-10-18-28-37)52-40(42-41(34-49-54(7,47)48)50-43(51-42)35-23-13-8-14-24-35)33-46-53-56(45(4,5)6,38-29-19-11-20-30-38)39-31-21-12-22-32-39/h8-33,40-43H,34H2,1-7H3/b46-33+/t40-,41-,42+,43+/m1/s1
InChIKeyLLILDUXKLVCVJP-BHIONIKNSA-N
MW808.16 g/mol
LogP6.95
Rot. Bonds14

About [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 134877647) has the molecular formula C45H53NO7SSi2 and a molecular weight of 808.16 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID134877647
Molecular FormulaC45H53NO7SSi2
Molecular Weight808.16 g/mol
Exact Mass807.31
IUPAC Name[(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC(C)(C)[Si](O/N=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1O[C@@H](c2ccccc2)O[C@@H]1COS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H53NO7SSi2/c1-44(2,3)55(36-25-15-9-16-26-36,37-27-17-10-18-28-37)52-40(42-41(34-49-54(7,47)48)50-43(51-42)35-23-13-8-14-24-35)33-46-53-56(45(4,5)6,38-29-19-11-20-30-38)39-31-21-12-22-32-39/h8-33,40-43H,34H2,1-7H3/b46-33+/t40-,41-,42+,43+/m1/s1
InChIKeyLLILDUXKLVCVJP-BHIONIKNSA-N
XLogP6.95
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.16
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 134877647) is [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC(C)(C)[Si](O/N=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1O[C@@H](c2ccccc2)O[C@@H]1COS(C)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is LLILDUXKLVCVJP-BHIONIKNSA-N. The full InChI is InChI=1S/C45H53NO7SSi2/c1-44(2,3)55(36-25-15-9-16-26-36,37-27-17-10-18-28-37)52-40(42-41(34-49-54(7,47)48)50-43(51-42)35-23-13-8-14-24-35)33-46-53-56(45(4,5)6,38-29-19-11-20-30-38)39-31-21-12-22-32-39/h8-33,40-43H,34H2,1-7H3/b46-33+/t40-,41-,42+,43+/m1/s1.
What are the key properties of [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 808.16 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 134877647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).